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采用优化的DFTB参数对铜(111)表面碳二聚化的分子动力学研究(英文)
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作者 殷迪 邱宗仰 +1 位作者 李湃 李震宇 《物理化学学报》 SCIE CAS CSCD 北大核心 2018年第10期1116-1123,共8页
针对铜表面化学反应,我们发展了一套铜-碳体系的密度泛函紧束缚(DFTB)参数。测试结果表明这套参数可以很好的描述吸附铜或碳原子前后铜表面的几何结构和能量。基于这套参数,我们对Cu(111)表面的碳二聚化过程进行了分子模拟研究。即使在... 针对铜表面化学反应,我们发展了一套铜-碳体系的密度泛函紧束缚(DFTB)参数。测试结果表明这套参数可以很好的描述吸附铜或碳原子前后铜表面的几何结构和能量。基于这套参数,我们对Cu(111)表面的碳二聚化过程进行了分子模拟研究。即使在高温下,直接的分子动力学模拟也很难观察到碳二聚体的形成。这是因为高温下铜表面显著的结构弛豫一定程度上阻止了二聚化。为了研究高温下铜表面碳二聚化的机理,我们进行了赝动力学模拟。发现在二聚化的过程中,碳原子形成C-Cu-C桥状结构以后,会绕中间Cu原子转动,最后形成碳二聚体。1300 K下碳二聚化的自由能垒约0.9 eV。 展开更多
关键词 铜表面 碳二聚体 DFTB 分子模拟
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中子辐照法合成新型纳米结构材料 被引量:1
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作者 陈振玲 赵宇亮 柴之芳 《核化学与放射化学》 CAS CSCD 北大核心 2009年第B07期75-85,共11页
放射化学与纳米科学的交叉,既是放射化学在新兴前学科的应用,也是放射化学本身在前沿领域的发展。本文通过介绍反应堆中子催化引起的富勒烯反应,特别是聚合反应的设计方法、分离纯化过程,产物分析和结构表征等研究,建立了堆中子合成全... 放射化学与纳米科学的交叉,既是放射化学在新兴前学科的应用,也是放射化学本身在前沿领域的发展。本文通过介绍反应堆中子催化引起的富勒烯反应,特别是聚合反应的设计方法、分离纯化过程,产物分析和结构表征等研究,建立了堆中子合成全碳富勒烯二聚体C121,C131和C141的方法,探索开辟利用中子等放射性辐射技术,发展新型纳米结构物质,如全碳富勒烯二聚体、三聚体、甚至四聚体的新方法。全碳富勒烯二聚体既是碳元素的一种新的同分异构体,也是合成富勒烯高聚物的起始物,因此倍受关注。它们在人工光合成、分子电子器件和超分子化学领域有广阔的应用前景。 展开更多
关键词 放射化学 纳米技术 富勒烯 中子照射 C121 C131 C141
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Ceramic Supported PDMS and PEGDA Composite Membranes for CO2 Separation 被引量:8
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作者 刘赛男 刘公平 +2 位作者 卫旺 相里粉娟 金万勤 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2013年第4期348-356,共9页
Composite membranes have attracted increasing attentions owing to their potential applications for CO2 separation. In this work, ceramic supported polydimethylsiloxane (PDMS) and poly (ethylene glycol) diacrylate ... Composite membranes have attracted increasing attentions owing to their potential applications for CO2 separation. In this work, ceramic supported polydimethylsiloxane (PDMS) and poly (ethylene glycol) diacrylate (PEGDA) composite membranes were prepared. The microstructure and physicochemical properties of the compos- ite membranes were characterized. Preparation conditions were systematically optimized. The gas separation performance of the as-prepared membranes was studied by pure gas and binary gas permeation measurement of CO〉 N2 and H〉 Experiments showed that PDMS, as silicone rubber, exhibited larger permeance and lower separation factors. Conversely, PEGDA composite membrane presented smaller gas permeance but higher ideal selectivity for CO2/N2. Compared to the performance of those membranes using polymeric supports or freestanding membranes, the two kinds of ceramic supported composite membranes exhibited higher gas permeance and acceptable selectivity. Therefore, the ceramic supported composite membrane can be expected as a candidate for CO2 separation from light gases. 展开更多
关键词 POLYDIMETHYLSILOXANE PEGDA ceramic support composite membrane CO2 separation
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Synthesis of polymer/CNTs composites for the heterogeneous asymmetric hydrogenation of quinolines
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作者 Lin Tao Chunzhi Li +3 位作者 Yiqi Ren He Li Jian Chen Qihua Yang 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 北大核心 2019年第10期1548-1556,共9页
The development of heterogeneous catalytic processes is crucial for the synthesis of chiral compounds for both academic and industrial applications.However,thus far,such achievements have remained elusive.Herein,we re... The development of heterogeneous catalytic processes is crucial for the synthesis of chiral compounds for both academic and industrial applications.However,thus far,such achievements have remained elusive.Herein,we report the heterogeneous asymmetric hydrogenation of 2-methylquinoline over solid chiral catalysts,which were prepared by the one-pot polymerization of(1R,2R)-N-(4-vinyl-benzenesulfonyl)-1,2-diphenylethane-1,2-diamine(VDPEN)and divinylbenzene(DVB)in the presence or absence of activated carbon(C)or carbon nanotubes(CNTs),followed by Ru coordination and anion exchange.The solid chiral catalysts were fully characterized by N2 sorption analysis,elemental analysis,TEM,FT-IR spectroscopy,and 13C CP-MAS NMR.All the solid chiral catalysts could efficiently catalyze the asymmetric hydrogenation of 2-methylquinoline to afford 2-methyl-1,2,3,4-tetrahydroquinoline with 90%ee.Studies have shown that polymer/C and polymer/CNTs composites are more active than pure polymers.The polymer/CNTs composite exhibited the highest activity among all the solid chiral catalysts under identical conditions,owing to the unique morphology of CNTs.The recycling stabilities of the solid chiral catalysts were greatly improved when ionic liquids(ILs)were employed as solvents;this is mainly attributed to the decreased leaching amount of anions owing to the confinement effect of ILs on ionic compounds. 展开更多
关键词 Heterogeneous asymmetric HYDROGENATION QUINOLINE Diamine ligand POLYMER Carbon nanotube
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Modulation of Fano resonances in symmetry-broken gold-SiO_2-gold nanotube dimers 被引量:2
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作者 WU DaJian YU HaiQun +2 位作者 JIANG ShuMin WU XueWei LIU XiaoJun 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS 2014年第6期1063-1067,共5页
Fano resonances in the symmetry-broken gold-SiO2-gold(BGSG)nanotubes and the associated dimers have been investigated based on the finite element method.In the BGSG nanotube,the symmetry breaking induced the interacti... Fano resonances in the symmetry-broken gold-SiO2-gold(BGSG)nanotubes and the associated dimers have been investigated based on the finite element method.In the BGSG nanotube,the symmetry breaking induced the interactions of the inner gold core and outer gold nanoshell plasmons of all multipolar orders and hence the red-shifts of the plasmon resonance modes and the enhanced quadrupole mode peaks were observed.The interference of the quadrupole mode peak with the subradiant dipole mode caused a Fano-dip in the scattering spectrum.By increasing the core offset-value in the BGSG nanotube,the Fano dip with low energy showed a red-shift and became deeper.Unexpectedly the plasmon coupling between a GSG nanotube and a BGSG nanotube can lead to two strong Fano dips in the scattering spectra of the dimer.It was further noted that the thin side of the BGSG nanotube located at two sides of the dimer gap can lead to the strong near-field coupling between two BGSG nanotubes and hence a deeper and broader Fano dip. 展开更多
关键词 Fano resonance three-layered gold nanotube DIMER finite element methods
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